Mumeose C

Details

• Internal ID: e296dfda-2140-4232-a3c6-747f3862553f
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Coumaric acid esters
• IUPAC Name: [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-hydroxyoxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)OC(=O)C=CC3=CC=C(C=C3)O)CO)OC(=O)C)OC(=O)C)O
• SMILES (Isomeric): CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)OC(=O)/C=C/C3=CC=C(C=C3)O)CO)OC(=O)C)OC(=O)C)O
• InChI: InChI=1S/C27H34O16/c1-13(30)37-11-19-21(35)23(38-14(2)31)24(39-15(3)32)26(40-19)43-27(12-29)25(22(36)18(10-28)42-27)41-20(34)9-6-16-4-7-17(33)8-5-16/h4-9,18-19,21-26,28-29,33,35-36H,10-12H2,1-3H3/b9-6+/t18-,19-,21-,22-,23+,24-,25+,26-,27+/m1/s1
• InChI Key: RVECJMKUWCVVGH-PZHMIARSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₄O₁₆
• Molecular Weight: 614.50 g/mol
• Exact Mass: 614.18468499 g/mol
• Topological Polar Surface Area (TPSA): 234.00 Ų
• XlogP: -1.00

Synonyms

• CHEMBL3262773

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.61%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.02%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.89%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.61%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.06%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.61%	96.00%
CHEMBL226	P30542	Adenosine A1 receptor	91.37%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	91.33%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.71%	89.00%
CHEMBL2581	P07339	Cathepsin D	88.35%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.07%	95.56%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	85.96%	85.00%
CHEMBL2996	Q05655	Protein kinase C delta	85.06%	97.79%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.38%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.16%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	83.23%	91.19%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.09%	94.80%
CHEMBL3194	P02766	Transthyretin	82.68%	90.71%
CHEMBL5255	O00206	Toll-like receptor 4	82.42%	92.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.47%	95.89%

Plants that contains it

• Prunus tomentosa

Cross-Links

• PubChem: 71734603
• NPASS: NPC156692
• ChEMBL: CHEMBL3262773
• LOTUS: LTS0114249
• wikiData: Q105245977